1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 684564
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(nc(cc1=O)CN1CC3(N(CC1)C)CCC(=O)NCC3)sc(c2)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H25N5O2S/c1-13-10-23-16(25)9-14(20-17(23)26-13)11-22-8-7-21(2)18(12-22)4-3-15(24)19-6-5-18/h9-10H,3-8,11-12H2,1-2H3,(H,19,24)
• InChIKey: LDGHRCHZZKPKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.381381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.031815
• LogD (pH = 7.4): -1.4384427
• Log P: 0.16938159
• 摩尔折射率: 105.3948 cm^3
• 极化性: 39.78888 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.96
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 2